N-[[3-(6-cyano-1H-benzimidazol-2-yl)phenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide

C23H15N5O3S — CID 118709951

IUPACN-[[3-(6-cyano-1H-benzimidazol-2-yl)phenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide
SMILESN#Cc1ccc2nc(-c3cccc(NC(=S)NC(=O)c4ccc5c(c4)OCO5)c3)[nH]c2c1
InChIInChI=1S/C23H15N5O3S/c24-11-13-4-6-17-18(8-13)27-21(26-17)14-2-1-3-16(9-14)25-23(32)28-22(29)15-5-7-19-20(10-15)31-12-30-19/h1-10H,12H2,(H,26,27)(H2,25,28,29,32)
InChIKeyFBDJKGFJMLXBMT-UHFFFAOYSA-N
MW441.47 g/mol
LogP3.96
Rot. Bonds3

About N-[[3-(6-cyano-1H-benzimidazol-2-yl)phenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide

N-[[3-(6-cyano-1H-benzimidazol-2-yl)phenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 118709951) has the molecular formula C23H15N5O3S and a molecular weight of 441.47 g/mol. Its IUPAC name is N-[[3-(6-cyano-1H-benzimidazol-2-yl)phenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[[3-(6-cyano-1H-benzimidazol-2-yl)phenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide
PubChem CID118709951
Molecular FormulaC23H15N5O3S
Molecular Weight441.47 g/mol
Exact Mass441.09
IUPAC NameN-[[3-(6-cyano-1H-benzimidazol-2-yl)phenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide
SMILESN#Cc1ccc2nc(-c3cccc(NC(=S)NC(=O)c4ccc5c(c4)OCO5)c3)[nH]c2c1
InChIInChI=1S/C23H15N5O3S/c24-11-13-4-6-17-18(8-13)27-21(26-17)14-2-1-3-16(9-14)25-23(32)28-22(29)15-5-7-19-20(10-15)31-12-30-19/h1-10H,12H2,(H,26,27)(H2,25,28,29,32)
InChIKeyFBDJKGFJMLXBMT-UHFFFAOYSA-N
XLogP3.96
TPSA112.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.47
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[[3-(1H-benzimidazol-2-yl)phenyl]carbamothioyl]-3-chloro-4-methylbenzamide
CID 22777518
2-[4-(1,3-benzodioxole-5-carbonyl)phenyl]-3H-benzimidazole-5-carboxamide
CID 11315141
3-N-(1,3-benzodioxol-5-yl)-1-N-(3-cyanophenyl)benzene-1,3-dicarboxamide
CID 109057769
N-[[5-(1H-benzimidazol-2-yl)-2-methoxyphenyl]carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 17093002
3-(2,3-dihydro-1,4-benzodioxine-6-carbonylcarbamothioylamino)benzoic acid
CID 17099467
1-(3-cyanophenyl)-3-[3-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]urea
CID 44525377
N-[[2-(4-fluorophenyl)benzotriazol-5-yl]carbamothioyl]-1,3-benzodioxole-5-carboxamide
CID 5138065
N-[[3-(5-butan-2-yl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide
CID 3339928
N-[(3-benzamidophenyl)carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 2978640
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate
CID 23887674
N-[3-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-1,3-benzodioxole-5-carboxamide
CID 110643698
3-cyano-N-[(4-phenylphenyl)carbamothioyl]benzamide
CID 87470907

Frequently Asked Questions

What is the IUPAC name of N-[[3-(6-cyano-1H-benzimidazol-2-yl)phenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[[3-(6-cyano-1H-benzimidazol-2-yl)phenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide (CID 118709951) is N-[[3-(6-cyano-1H-benzimidazol-2-yl)phenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[[3-(6-cyano-1H-benzimidazol-2-yl)phenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[[3-(6-cyano-1H-benzimidazol-2-yl)phenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide is N#Cc1ccc2nc(-c3cccc(NC(=S)NC(=O)c4ccc5c(c4)OCO5)c3)[nH]c2c1.
What is the InChIKey of N-[[3-(6-cyano-1H-benzimidazol-2-yl)phenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is FBDJKGFJMLXBMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15N5O3S/c24-11-13-4-6-17-18(8-13)27-21(26-17)14-2-1-3-16(9-14)25-23(32)28-22(29)15-5-7-19-20(10-15)31-12-30-19/h1-10H,12H2,(H,26,27)(H2,25,28,29,32).
What are the key properties of N-[[3-(6-cyano-1H-benzimidazol-2-yl)phenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide?
N-[[3-(6-cyano-1H-benzimidazol-2-yl)phenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 441.47 g/mol, XLogP of 3.96, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(6-cyano-1H-benzimidazol-2-yl)phenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 118709951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).